6-azaniumyl-2-oxohexanoate

C6H11NO3 — CID 25201239

IUPAC6-azaniumyl-2-oxohexanoate
SMILES[NH3+]CCCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)
InChIKeyGWENQMVPLJAMAE-UHFFFAOYSA-N
MW145.16 g/mol
LogP-2.28
Rot. Bonds5

About 6-azaniumyl-2-oxohexanoate

6-azaniumyl-2-oxohexanoate (PubChem CID 25201239) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 6-azaniumyl-2-oxohexanoate.

Molecular Properties

Compound Name6-azaniumyl-2-oxohexanoate
PubChem CID25201239
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name6-azaniumyl-2-oxohexanoate
SMILES[NH3+]CCCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)
InChIKeyGWENQMVPLJAMAE-UHFFFAOYSA-N
XLogP-2.28
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azaniumyl-2-oxohexanoate?
The IUPAC name of 6-azaniumyl-2-oxohexanoate (CID 25201239) is 6-azaniumyl-2-oxohexanoate.
What is the SMILES notation for 6-azaniumyl-2-oxohexanoate?
The canonical SMILES for 6-azaniumyl-2-oxohexanoate is [NH3+]CCCCC(=O)C(=O)[O-].
What is the InChIKey of 6-azaniumyl-2-oxohexanoate?
The InChIKey is GWENQMVPLJAMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10).
What are the key properties of 6-azaniumyl-2-oxohexanoate?
6-azaniumyl-2-oxohexanoate has a molecular weight of 145.16 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumyl-2-oxohexanoate is sourced from PubChem (CID 25201239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).